04355nas a2200637   4500000000100000000000100001008004100002653001200043653001400055653001200069653001000081653001900091653001100110653001700121653002400138653003300162653002200195653002500217653001900242653000900261653002700270653001700297653002400314653002400338653001900362653002100381653002100402653001000423653004400433653001700477653004200494653002200536653001800558653002400576653002200600653003300622653002800655653002700683653003200710653002500742653002600767653002200793100001400815700001200829700001200841700001600853700002100869700001500890700001200905700001900917245012700936300001401063490000701077520261301084022002003697                                       d10aarticle10adatabases10aFactual10aDrugs10aChinese Herbal10aHumans10aInflammation10aKnee osteoarthritis10aMolecular Docking Simulation10aMolecular docking10aNetwork pharmacology10aOsteoarthritis10aknee10aTibetan medicated bath10abone atrophy10abone mineralization10adetection algorithm10adrug mechanism10afactual database10aherbaceous agent10ahuman10aimmunoglobulin enhancer binding protein10ainflammation10ainterleukin 1 receptor blocking agent10ainterleukin 1beta10ainterleukin 610aknee osteoarthritis10amolecular docking10aoxidation reduction reaction10aplant medicinal product10aprostaglandin synthase10aprotein protein interaction10asystems pharmacology10atumor necrosis factor10aunclassified drug1 aSang Geng1 aJing Ma1 aYue Ren1 aBa-Jia Gong1 aRang-Nan-Jia Cai1 aGong-Yu Li1 aZhu Dun1 aYan-Ling Zhang00aMechanism of Wuwei Ganlu in treatment of knee osteoarthritis: a study based on network pharmacology and molecular docking.  a4238-42430 v463 aWuwei Ganlu, a formula for medicated bath, consists of medicinal materials of Ephedra sinica, Platycladus orientalis, Myricaria squamosa, Artemisia carvifolia, and Rhododendron anthopogonoides, which is effective in inducing perspiration, resisting inflammation, relieving pain, regulating yellow water disease, and activating blood circulation. On this basis, a variety of formulas for Tibetan medicated bath have been derived for the treatment of diseases in internal organs, joints, nerves, etc. Modern studies have confirmed that Wuwei Ganlu has a good therapeutic efficacy on knee osteoarthritis (KOA). The present study explored the mechanism of Wuwei Ganlu in treating KOA based on network pharmacology and molecular docking. Firstly, the chemical components of Wuwei Ganlu were obtained through literature mining and database retrieval, and corresponding potential targets were predicted according to the BATMAN-TCM database. The protein-protein interaction (PPI) network was obtained after the potential targets were input into the STRING database. The network function modules were analyzed by the Molecular Complex Detection (MCODE) algorithm, and the functions of the modules were annotated to analyze the action mode of Wuwei Ganlu. Secondly, the related targets of KOA were collected through the DisGeNET database, and the overlapping targets were confirmed to analyze the mechanism of Wuwei Ganlu in treating KOA. Finally, the key targets were selected for molecular docking with the main components of Wuwei Ganlu to verify the component-target interaction. A total of 550 chemical components and 1 365 potential targets of Wuwei Ganlu were obtained. PPI analysis indicated that this formula could exert the effects of oxidation-reduction, inflammation resistance, bone absorption, bone mineralization, etc. Nineteen common targets were obtained from the intersection of potential targets of Wuwei Ganlu and KOA disease targets. It was found that the Wuwei Ganlu mainly acts on nuclear factor-κB (NF-κB), interleukin-1 beta (IL1β), tumor necrosis factor (TNF), IL6, IL1 receptor antagonist (IL1RN), and prostaglandin-endoperoxide synthase-2 (PTGS2) to treat KOA. Among the 550 chemical components of Wuwei Ganlu, 252 potential active components were docked with TNF and 163 with PTGS2, indicating good binding of the components with potential key targets. The study preliminarily explored the mechanism of Wuwei Ganlu in treating KOA to provide a reference for the further development and utilization of Tibetan medicated bath that has been included in the UN Intangible Cultural Heritage.  a10015302 (ISSN)